Relativistic effects on geometry and electronic structure of small Pdn species (n=1, 2, 4)
作者： Chuanyun Xiao , Sven Kr�ger , Thomas Belling , Markus Mayer , Notker R�sch
DOI: 10.1002/(SICI)1097-461X(1999)74:4<405::AID-QUA4>3.0.CO;2-T
关键词:
摘要:
sci-hub.se 参考文章(47)
N. Rösch, G. Pacchioni, Density Functional Cluster Calculations on Metal Deposition at Oxide Surfaces Chemisorption and Reactivity on Supported Clusters and Thin Films. pp. 353- 370 ,(1997) , 10.1007/978-94-015-8911-6_12
N. Rösch, S. Krüger, M. Mayer, V.A. Nasluzov, The Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Methodological Aspects and Applications to Metal Complexes and Clusters Theoretical and Computational Chemistry. ,vol. 4, pp. 497- 566 ,(1996) , 10.1016/S1380-7323(96)80096-3
Günter Schmid, Clusters and colloids : from theory to applications VCH. ,(1994)
A. Goursot, I. Papai, D. R. Salahub, Density Functional Study of CO Chemisorption on Model Clusters of Rh and Pd: A Comparative Analysis of the Site Selection Journal of the American Chemical Society. ,vol. 114, pp. 7452- 7458 ,(1992) , 10.1021/JA00045A017
B.I. Dunlap, N. Rosch, The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems Advances in Quantum Chemistry. ,vol. 21, pp. 317- 339 ,(1990) , 10.1016/S0065-3276(08)60603-6
Qiang Cui, Djamaladdin G. Musaev, Keiji Morokuma, Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2, and Pd2 Journal of Chemical Physics. ,vol. 108, pp. 8418- 8428 ,(1998) , 10.1063/1.476269
Michael D. Morse, Clusters of transition-metal atoms Chemical Reviews. ,vol. 86, pp. 1049- 1109 ,(1986) , 10.1021/CR00076A005
Oliver D. Häberlen, Notker Rösch, A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2 Chemical Physics Letters. ,vol. 199, pp. 491- 496 ,(1992) , 10.1016/0009-2614(92)87033-L
T. Ziegler, A. Rauk, E.J. Baerends, The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions Chemical Physics. ,vol. 16, pp. 209- 217 ,(1976) , 10.1016/0301-0104(76)80056-0
J. A. Aramburu, M. Moreno, K. Doclo, C. Daul, M. T. Barriuso, Crystal-field and charge transfer transitions due to Cr3+ ions in fluorides Journal of Chemical Physics. ,vol. 110, pp. 1497- 1507 ,(1999) , 10.1063/1.478023